REMARK  Name = BDB059572
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.229   0.018  -0.014  0.00  0.00    +0.102 A 
ATOM      2  C   LIG    1       -1.419  -1.094  -0.264  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -0.476  -1.493   0.687  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1       -0.339  -0.788   1.882  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -1.128   0.341   2.156  0.00  0.00    -0.041 A 
ATOM      6  C   LIG    1       -2.079   0.722   1.192  0.00  0.00    +0.022 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -0.973   1.106   3.448  0.00  0.00    +0.019 C 
ATOM      8  C   LIG    1        0.388   1.620   3.860  0.00  0.00    +0.009 C 
ATOM      9  C   LIG    1       -0.668   2.586   3.418  0.00  0.00    +0.009 C 
ENDBRANCH   5   7
BRANCH   1  11
ATOM     10  O   LIG    1       -3.387  -0.135  -2.092  0.00  0.00    -0.245 OA
ATOM     11  C   LIG    1       -3.221   0.435  -1.026  0.00  0.00    +0.340 C 
BRANCH  11  12
ATOM     12  O   LIG    1       -3.940   1.513  -0.675  0.00  0.00    -0.477 OA
ATOM     13  H   LIG    1       -4.553   1.665  -1.425  0.00  0.00    +0.295 HD
ENDBRANCH  11  12
ENDBRANCH   1  11
BRANCH   2  14
ATOM     14  O   LIG    1       -1.489  -1.839  -1.420  0.00  0.00    -0.504 OA
ATOM     15  H   LIG    1       -2.188  -1.458  -1.998  0.00  0.00    +0.292 HD
ENDBRANCH   2  14
BRANCH   3  16
ATOM     16  N   LIG    1        0.363  -2.613   0.394  0.00  0.00    -0.213 N 
ATOM     17  H   LIG    1       -0.022  -3.211  -0.342  0.00  0.00    +0.174 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.002  -2.309   0.081  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1        2.533  -3.557  -0.435  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        2.617  -1.690   1.235  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        1.968  -1.165  -1.284  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1        1.988   0.220  -1.106  0.00  0.00    +0.143 A 
ATOM     23  C   LIG    1        1.993   1.068  -2.217  0.00  0.00    +0.048 A 
ATOM     24  C   LIG    1        1.983   0.533  -3.507  0.00  0.00    +0.019 A 
ATOM     25  C   LIG    1        1.972  -0.849  -3.682  0.00  0.00    +0.020 A 
ATOM     26 BR   LIG    1        1.960  -1.571  -5.429  0.00  0.00    -0.050 Br
ATOM     27  C   LIG    1        1.970  -1.702  -2.582  0.00  0.00    +0.047 A 
BRANCH  22  28
ATOM     28  O   LIG    1        1.970   0.777   0.136  0.00  0.00    -0.505 OA
ATOM     29  H   LIG    1        2.160   1.728   0.084  0.00  0.00    +0.292 HD
ENDBRANCH  22  28
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   3  16
TORSDOF 8